CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI194470_p0 (107684)

Formula C₁₃H₂₄N₄O₆

MW 332.36

InChIKey BSWWXJIVIPLBPB-AGKJGEJUNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 47

Number_Heavy_Atoms 23

Number_Rings 0

Number_Bonds 46

Rotat_Bonds 15

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 10

HB_Donor 6

HB_Acceptor 6

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 10

Lipinski_Violations 1

XLogP3 0

XLogP -5.09

logP -0.9731

PSA 170.85

MR 79.2511

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -280.04188

PM7_Total_Energy_ev -4439.2358

PM7_Electronic_Energy_ev -33391.65901

PM7_Dipole_Debye 6.78165

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.891

PM7_LUMO_Energy_ev 0.148

PM7_COSMO_Area_square_ang 340.86

PM7_COSMO_Volue_cubic_ang 404.77

PM7_Electron_Affinity_ev -0.148

PM7_Ionization_Energy_ev 9.891

PM7_Energy_Gap_ev 10.039

PM7_Global_Hardness_ev 5.0195

PM7_Global_Softness_ev 0.19922303018228907

PM7_Chemical_Potential_ev -4.8715

PM7_Electronigativity_ev 4.8715

PM7_Back_Donation_Energy_ev -1.254875

PM7_Electrophilicity_ev 2.3639318906265565

OPENEYE_Name (2~{S})-2-[[2-[[(2~{S})-2-[(2-aminoacetyl)amino]-3-hydroxy-propanoyl]amino]acetyl]amino]-4-methyl-pentanoic acid

SMILES C(=O)(CN)NC(C(=O)NCC(=O)NC(C(=O)O)CC(C)C)CO

Canonical_SMILES NCC(=O)N[C@H](C(=O)NCC(=O)N[C@H](C(=O)O)CC(C)C)CO

InChI 1/C13H24N4O6/c1-7(2)3-8(13(22)23)16-11(20)5-15-12(21)9(6-18)17-10(19)4-14/h7-9,18H,3-6,14H2,1-2H3,(H,15,21)(H,16,20)(H,17,19)(H,22,23)/f/h15-17,22H

InChI_3D 1S/C13H24N4O6/c1-7(2)3-8(13(22)23)16-11(20)5-15-12(21)9(6-18)17-10(19)4-14/h7-9,18H,3-6,14H2,1-2H3,(H,15,21)(H,16,20)(H,17,19)(H,22,23)/t8-,9-/m0/s1

AuxInfo 1/1/N:5,6,9,7,8,10,13,12,11,1,2,3,4,14,15,17,16,23,18,19,20,21,22/E:(1,2)(22,23)/F:5,6,9,7,8,10,13,12,11,1,2,3,4,14,15,17,16,23,18,19,20,22,21/E:(1,2)/rA:47cCCCCCCCCCCCCCNNNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s1;s2;;;s3s10;s4s9;s5s6s9;s7;s3s8;s1s11;s2s12;d1;d2;d3;d4;s4;s10;s5;s5;s5;s6;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s13;s14;s14;s15;s16;s17;s22;s23;/rC:;-.634,4.366,0;-1.5,1.866,0;.232,6.866,0;2.232,6.866,0;3.232,5.866,0;-.5,-.866,0;-.634,3.366,0;1.232,5.866,0;-2.5,.866,0;-1.5,.866,0;.2321,5.866,0;2.232,5.866,0;-1,-1.7321,0;-.634,2.366,0;-.5,.866,0;.2321,4.866,0;1,0,0;-1.5,4.866,0;-2.366,2.366,0;-.634,7.366,0;1.0981,7.366,0;-3.5,.866,0;1.732,6.866,0;2.732,6.866,0;2.232,7.366,0;3.232,6.366,0;3.232,5.366,0;3.732,5.866,0;-.933,-.616,0;-.067,-1.116,0;-1.134,3.366,0;-.134,3.366,0;1.232,6.366,0;1.2321,5.366,0;-2.5,1.366,0;-2.5,.366,0;-1.5,.366,0;-.2679,5.866,0;2.232,5.366,0;-1.5,-1.7321,0;-.75,-2.1651,0;-.201,2.116,0;-.25,1.299,0;.6651,4.616,0;1.0981,7.866,0;-3.75,1.299,0;

Duplicates ChEBI194470_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194470_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194470_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194470_p0.sdf

Formula	C₁₃H₂₄N₄O₆
MW	332.36
InChIKey	BSWWXJIVIPLBPB-AGKJGEJUNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	47
Number_Heavy_Atoms	23
Number_Rings	0
Number_Bonds	46
Rotat_Bonds	15
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	10
HB_Donor	6
HB_Acceptor	6
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	10
Lipinski_Violations	1
XLogP3	0
XLogP	-5.09
logP	-0.9731
PSA	170.85
MR	79.2511
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-280.04188
PM7_Total_Energy_ev	-4439.2358
PM7_Electronic_Energy_ev	-33391.65901
PM7_Dipole_Debye	6.78165
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.891
PM7_LUMO_Energy_ev	0.148
PM7_COSMO_Area_square_ang	340.86
PM7_COSMO_Volue_cubic_ang	404.77
PM7_Electron_Affinity_ev	-0.148
PM7_Ionization_Energy_ev	9.891
PM7_Energy_Gap_ev	10.039
PM7_Global_Hardness_ev	5.0195
PM7_Global_Softness_ev	0.19922303018228907
PM7_Chemical_Potential_ev	-4.8715
PM7_Electronigativity_ev	4.8715
PM7_Back_Donation_Energy_ev	-1.254875
PM7_Electrophilicity_ev	2.3639318906265565
OPENEYE_Name	(2~{S})-2-[[2-[[(2~{S})-2-[(2-aminoacetyl)amino]-3-hydroxy-propanoyl]amino]acetyl]amino]-4-methyl-pentanoic acid
SMILES	C(=O)(CN)NC(C(=O)NCC(=O)NC(C(=O)O)CC(C)C)CO
Canonical_SMILES	NCC(=O)N[C@H](C(=O)NCC(=O)N[C@H](C(=O)O)CC(C)C)CO
InChI	1/C13H24N4O6/c1-7(2)3-8(13(22)23)16-11(20)5-15-12(21)9(6-18)17-10(19)4-14/h7-9,18H,3-6,14H2,1-2H3,(H,15,21)(H,16,20)(H,17,19)(H,22,23)/f/h15-17,22H
InChI_3D	1S/C13H24N4O6/c1-7(2)3-8(13(22)23)16-11(20)5-15-12(21)9(6-18)17-10(19)4-14/h7-9,18H,3-6,14H2,1-2H3,(H,15,21)(H,16,20)(H,17,19)(H,22,23)/t8-,9-/m0/s1
AuxInfo	1/1/N:5,6,9,7,8,10,13,12,11,1,2,3,4,14,15,17,16,23,18,19,20,21,22/E:(1,2)(22,23)/F:5,6,9,7,8,10,13,12,11,1,2,3,4,14,15,17,16,23,18,19,20,22,21/E:(1,2)/rA:47cCCCCCCCCCCCCCNNNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s1;s2;;;s3s10;s4s9;s5s6s9;s7;s3s8;s1s11;s2s12;d1;d2;d3;d4;s4;s10;s5;s5;s5;s6;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s13;s14;s14;s15;s16;s17;s22;s23;/rC:;-.634,4.366,0;-1.5,1.866,0;.232,6.866,0;2.232,6.866,0;3.232,5.866,0;-.5,-.866,0;-.634,3.366,0;1.232,5.866,0;-2.5,.866,0;-1.5,.866,0;.2321,5.866,0;2.232,5.866,0;-1,-1.7321,0;-.634,2.366,0;-.5,.866,0;.2321,4.866,0;1,0,0;-1.5,4.866,0;-2.366,2.366,0;-.634,7.366,0;1.0981,7.366,0;-3.5,.866,0;1.732,6.866,0;2.732,6.866,0;2.232,7.366,0;3.232,6.366,0;3.232,5.366,0;3.732,5.866,0;-.933,-.616,0;-.067,-1.116,0;-1.134,3.366,0;-.134,3.366,0;1.232,6.366,0;1.2321,5.366,0;-2.5,1.366,0;-2.5,.366,0;-1.5,.366,0;-.2679,5.866,0;2.232,5.366,0;-1.5,-1.7321,0;-.75,-2.1651,0;-.201,2.116,0;-.25,1.299,0;.6651,4.616,0;1.0981,7.866,0;-3.75,1.299,0;
Duplicates	ChEBI194470_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194470_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194470_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194470_p0.sdf